N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide

• ChemBase ID: 833521
• Molecular Formular: C20H23F3N4OS
• Molecular Mass: 424.4830296
• Monoisotopic Mass: 424.15446704
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3cnc(nc3)SC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N4OS/c1-29-19-25-10-15(11-26-19)13-27-7-3-4-14(12-27)9-24-18(28)16-5-2-6-17(8-16)20(21,22)23/h2,5-6,8,10-11,14H,3-4,7,9,12-13H2,1H3,(H,24,28)
• InChIKey: PIAMOPCERBPAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide
• Synonyms: N-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7158791
• LogD (pH = 7.4): 3.2857356
• Log P: 3.5623403
• Molar Refractivity: 110.1589 cm^3
• Polarizability: 40.609592 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -5.74
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5